
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 02:17:54 2023
Arch:   x86_64
Pid:    74777
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 225.84 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  435 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Au                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:21:34  -178.585079
iter:   2 02:22:36  -166.554572  -1.30  -1.20
iter:   3 02:23:37  -160.701748  -1.55  -1.27
iter:   4 02:24:39  -198.697620  -0.69  -1.31
iter:   5 02:25:40  -149.969735  -0.97  -1.30
iter:   6 02:26:41  -143.528684  -1.74  -1.75
iter:   7 02:27:42  -141.606101  -2.38  -1.78
iter:   8 02:28:43  -139.113873  -2.02  -1.85
iter:   9 02:29:45  -138.261850  -2.24  -1.94
iter:  10 02:30:46  -138.221832  -2.84  -2.07
iter:  11 02:31:48  -137.980246c -2.99  -2.09
iter:  12 02:32:49  -137.904452c -3.30  -2.18
iter:  13 02:33:50  -138.150233c -2.93  -2.24
iter:  14 02:34:52  -137.801696c -3.47  -2.26
iter:  15 02:35:53  -137.706257  -3.24  -2.45
iter:  16 02:36:54  -137.644623c -3.44  -2.60
iter:  17 02:37:55  -137.650261c -3.80  -2.82
iter:  18 02:38:56  -137.635880c -4.29  -2.87
iter:  19 02:39:53  -137.630389c -4.27  -2.98
iter:  20 02:40:46  -137.638211c -4.35  -3.06
iter:  21 02:41:39  -137.625503c -4.83  -3.03
iter:  22 02:42:32  -137.625815c -5.45  -3.33
iter:  23 02:43:25  -137.625380c -5.34  -3.36
iter:  24 02:44:18  -137.626174c -5.37  -3.45
iter:  25 02:45:12  -137.624908c -5.60  -3.46
iter:  26 02:46:05  -137.625086c -6.06  -3.62
iter:  27 02:46:58  -137.624674c -5.95  -3.67
iter:  28 02:47:52  -137.624546c -5.99  -3.74
iter:  29 02:48:45  -137.624517c -6.27  -3.92
iter:  30 02:49:39  -137.624504c -6.58  -3.91
iter:  31 02:50:33  -137.624409c -6.71  -4.05c
iter:  32 02:51:26  -137.624538c -6.45  -4.02c
iter:  33 02:52:19  -137.624351c -6.99  -4.29c
iter:  34 02:53:13  -137.624380c -7.17  -4.33c
iter:  35 02:54:10  -137.624364c -7.66c -4.55c

Converged after 35 iterations.

Dipole moment: (-155.951599, 1.283624, 0.056600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -231.246676
Potential:      +28.920351
External:        +0.000000
XC:             +69.429328
Entropy (-ST):   -2.578476
Local:           -3.438129
--------------------------
Free energy:   -138.913602
Extrapolated:  -137.624364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37987    1.48349
  0   358     -0.37097    1.44869
  0   359     -0.35450    1.38054
  0   360     -0.31455    1.19830

  1   357     -0.31561    1.20337
  1   358     -0.29461    1.10091
  1   359     -0.27452    1.00079
  1   360     -0.26819    0.96915


Fermi level: -0.27436

No gap

Forces in eV/Ang:
  0 Au   -0.19879    0.00553   -0.12452
  1 Pd   -0.04928    0.13161    0.31979
  2 Au    0.20715    0.07473   -0.37649
  3 Au    0.07247   -0.07012   -0.40423
  4 Pd    0.08665    0.02471   -0.19034
  5 Pd    0.04901   -0.05220   -0.08802
  6 Pd   -0.16599    0.22740   -0.06385
  7 Pd   -0.24737    0.35653   -0.00510
  8 Pd    0.01601   -0.11049    0.20740
  9 Pd    0.34238    0.07267    0.09206
 10 Pd   -0.04567   -0.07453   -0.03019
 11 Pd    0.02668   -0.02847    0.10129
 12 Au   -0.07630    0.20246   -0.11368
 13 Pd   -0.38220   -0.04285   -0.00566
 14 Pd    0.05772   -0.05575   -0.11436
 15 Au    0.05137    0.15502   -0.22218
 16 Pd    0.19535   -0.30618   -0.00581
 17 Pd    0.04353   -0.08910    0.22259
 18 Pd   -0.12883    0.00807    0.45994
 19 Pd   -0.01731   -0.06613    0.39984
 20 Pd    0.02562   -0.03116    0.05852
 21 Au   -0.16941   -0.02476    0.57590
 22 Pd   -0.02637   -0.06101   -0.44661
 23 Pd    0.05299    0.04205   -0.40930
 24 Pd   -0.06261    0.07148    0.39281
 25 Pd   -0.03219    0.00873    0.37055
 26 Au    0.28349   -0.13976   -0.52772
 27 Pd   -0.02791   -0.18185   -0.03897
 28 Pd    0.15053   -0.13509   -0.14450
 29 Pd    0.14408   -0.20782   -0.26351
 30 Pd   -0.33984    0.00265    0.06757
 31 Pd   -0.19247    0.17915    0.07509
 32 Au   -0.12760   -0.26884    0.02441
 33 Pd    0.06245   -0.03453    0.04737
 34 Pd    0.35610   -0.05375   -0.12400
 35 Pd   -0.03640   -0.08707   -0.09701
 36 Pd   -0.05672    0.16401   -0.14330
 37 Pd    0.04539    0.09828   -0.24503
 38 Pd   -0.27247    0.01296    0.10260
 39 Au    0.02552    0.12145    0.21918
 40 Au    0.12795   -0.24042    0.21788
 41 Pd    0.33488    0.04491    0.10507
 42 Pd    0.03005    0.16750    0.34535
 43 Pd    0.01962   -0.02463    0.25113
 44 Pd    0.11818    0.12515    0.04182
 45 Pd   -0.13859   -0.01743    0.08089
 46 Pd   -0.13466   -0.03093   -0.33822
 47 Pd    0.01023    0.13354   -0.32064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd            Pd           
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd            Pd           
                APd             Pd                
           Au                                     
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.261007    0.000553    9.987548    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071144    2.211806   10.031979    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608822    4.038322   10.781738    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800168    1.825193   10.778963    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289550    3.666879   11.619739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490601    1.460543   11.629972    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957067    3.320708   12.451774    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153742    1.134976   12.457650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692115    2.920478   13.298286    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929565    0.740149   13.286753    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378726    2.557633   14.093914    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590774    0.363594   14.107062    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068442    2.218891   14.904952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242666   -0.004285   14.915753    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798693    1.826629   15.724270    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593244    4.046351   15.713488    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505234    1.435146   16.554512    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285238    3.655498   16.577352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165596    1.100129   17.420474    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971934    3.291354   17.414464    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897889    0.729766   18.199718    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.673573    2.929051   18.251456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585470    0.360340   18.968591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388592    2.569291   18.972323    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864998    4.404438   10.039281    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663226    6.596808   10.037055    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.206828    8.414163   10.766615    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380501    6.211309   10.815489    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886311    8.048190   11.624323    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090480    5.842272   11.612422    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530053    7.695523   12.464917    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749605    5.514528   12.465668    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.268126    7.301932   13.279987    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491945    5.126719   13.282284    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.009275    6.957001   14.084533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174839    4.755023   14.087232    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660772    6.612336   14.901989    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875797    4.407118   14.891817    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356046    6.230790   15.745967    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.181031    8.440284   15.757625    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088867    5.839012   16.576881    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904746    8.066189   16.565600    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771856    5.513362   17.409014    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565999    7.692795   17.399593    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497518    5.142687   18.198048    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267026    7.327074   18.201955    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165013    4.760638   18.979431    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974688    6.975729   18.981189    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:56:04  -143.132100  -1.50
iter:   2 02:57:17  -168.326272  -1.42  -1.90
iter:   3 02:58:22  -140.695035  -1.94  -1.55
iter:   4 02:59:26  -138.317167  -2.41  -2.09
iter:   5 03:00:31  -138.073351  -3.08  -2.44
iter:   6 03:01:36  -137.984500c -3.09  -2.57
iter:   7 03:02:52  -137.956771c -3.89  -2.74
iter:   8 03:04:08  -137.999211c -3.73  -2.82
iter:   9 03:05:25  -137.945829c -4.14  -2.73
iter:  10 03:06:41  -137.933394c -4.42  -2.92
iter:  11 03:07:59  -137.931759c -4.96  -3.06
iter:  12 03:09:16  -137.928462c -4.51  -3.12
iter:  13 03:10:33  -137.929025c -4.86  -3.31
iter:  14 03:11:50  -137.930373c -5.34  -3.41
iter:  15 03:13:07  -137.931692c -5.39  -3.43
iter:  16 03:14:23  -137.928141c -5.33  -3.33
iter:  17 03:15:39  -137.928288c -5.58  -3.63
iter:  18 03:16:56  -137.927733c -5.79  -3.76
iter:  19 03:18:13  -137.927738c -6.13  -3.89
iter:  20 03:19:29  -137.927850c -6.38  -3.98
iter:  21 03:20:38  -137.927905c -6.33  -4.00c
iter:  22 03:21:49  -137.927666c -6.42  -3.81
iter:  23 03:23:01  -137.927718c -6.84  -4.14c
iter:  24 03:24:14  -137.927644c -7.10  -4.20c
iter:  25 03:25:26  -137.927687c -7.11  -4.26c
iter:  26 03:26:38  -137.927739c -7.16  -4.37c
iter:  27 03:27:51  -137.927687c -6.95  -4.42c
iter:  28 03:29:01  -137.927694c -7.21  -4.09c
iter:  29 03:30:20  -137.927718c -7.79c -4.56c

Converged after 29 iterations.

Dipole moment: (-157.466417, 1.442145, 0.055173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.536214
Potential:      +34.869143
External:        +0.000000
XC:             +70.449314
Entropy (-ST):   -2.570001
Local:           -3.424962
--------------------------
Free energy:   -139.212719
Extrapolated:  -137.927718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38588    1.46481
  0   358     -0.38116    1.44610
  0   359     -0.36435    1.37633
  0   360     -0.32144    1.17924

  1   357     -0.32534    1.19807
  1   358     -0.30833    1.11517
  1   359     -0.28712    1.00960
  1   360     -0.27731    0.96060


Fermi level: -0.28520

No gap

Forces in eV/Ang:
  0 Au   -0.01810   -0.03307    0.02089
  1 Pd   -0.02868    0.03766    0.20055
  2 Au    0.04158   -0.06711   -0.11102
  3 Au    0.09935   -0.00110   -0.15677
  4 Pd   -0.04538    0.07173   -0.14855
  5 Pd   -0.08718    0.04239   -0.07835
  6 Pd    0.04490    0.00346    0.00020
  7 Pd    0.01363   -0.06113   -0.02965
  8 Pd    0.00711   -0.00673   -0.16395
  9 Pd    0.01625   -0.05981   -0.11948
 10 Pd   -0.06119   -0.00356    0.01516
 11 Pd   -0.02089    0.03424    0.00598
 12 Au   -0.00584   -0.02783    0.10211
 13 Pd    0.01277   -0.01064    0.00778
 14 Pd    0.07384    0.08728    0.13707
 15 Au   -0.06886   -0.04704    0.19880
 16 Pd    0.01438    0.04270   -0.02927
 17 Pd   -0.01697   -0.06973   -0.04968
 18 Pd    0.02513   -0.05060    0.23250
 19 Pd    0.07701   -0.12744    0.19462
 20 Pd   -0.01988    0.00013    0.03787
 21 Au   -0.04002    0.08786    0.16500
 22 Pd    0.01495   -0.03101   -0.21349
 23 Pd   -0.03167    0.02614   -0.20325
 24 Pd    0.02032    0.03266    0.21992
 25 Pd   -0.02217   -0.01382    0.20987
 26 Au    0.03822   -0.10623   -0.14670
 27 Pd    0.03936    0.01230   -0.01118
 28 Pd   -0.02956    0.03177   -0.14113
 29 Pd   -0.04487    0.02471   -0.17900
 30 Pd   -0.03203    0.04298    0.01296
 31 Pd    0.05166   -0.07296    0.02354
 32 Au    0.06490    0.13275   -0.06313
 33 Pd   -0.05761   -0.07333   -0.11145
 34 Pd   -0.03877    0.04518    0.03687
 35 Pd   -0.04638    0.04283    0.03083
 36 Pd   -0.01618    0.01193    0.03308
 37 Pd    0.03800    0.02754    0.01733
 38 Pd   -0.01175    0.06859    0.08155
 39 Au   -0.04864   -0.03817    0.00832
 40 Au    0.04955   -0.01070   -0.16892
 41 Pd    0.06999   -0.04934   -0.07925
 42 Pd    0.14402   -0.02041    0.17517
 43 Pd    0.07678   -0.07216    0.21319
 44 Pd   -0.04113    0.01694    0.01718
 45 Pd   -0.06945    0.01996    0.04446
 46 Pd   -0.09922   -0.00720   -0.08142
 47 Pd   -0.02927    0.11521   -0.14484

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Pd              
              Au    Pd      AAu    Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Pd           
                 Pd      Au     Pd                 
           Pd             Pd             Pd        
                   Pd      Au      Pd              
              Pd    PPd     Au     Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au                                      
                           Pd                      
                     Au                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Au     6.253750   -0.003369    9.986961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066372    2.219765   10.064716    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619175    4.031969   10.758566    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814209    1.823282   10.749468    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286169    3.676318   11.596669    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481131    1.464430   11.618117    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958381    3.326891   12.450183    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149153    1.136492   12.453878    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693394    2.916854   13.283395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.940230    0.734641   13.274404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370051    2.555310   14.095013    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588883    0.367079   14.110361    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065793    2.220599   14.914619    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.234558   -0.006677   14.916566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809226    1.835940   15.738215    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586084    4.044496   15.732287    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511947    1.432639   16.550769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284256    3.644675   16.576884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165422    1.094116   17.460683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980958    3.274023   17.448498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896095    0.728993   18.205852    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664367    2.939218   18.286309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586639    0.354986   18.931054    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386043    2.573567   18.936989    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865909    4.410260   10.076245    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659687    6.595331   10.072220    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218701    8.397573   10.735231    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384630    6.208216   10.813129    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886491    8.048673   11.603324    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088615    5.840046   11.583758    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517514    7.700871   12.468220    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751079    5.510100   12.470462    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272869    7.311436   13.272849    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486449    5.116835   13.269791    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.013528    6.961192   14.085924    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168220    4.758081   14.088564    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657348    6.617953   14.902425    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881615    4.412990   14.887743    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.347704    6.239546   15.758584    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175700    8.438670   15.764197    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.098194    5.831610   16.561645    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.921824    8.061265   16.558523    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790311    5.515096   17.439279    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575929    7.683305   17.432143    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495458    5.147937   18.201218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254985    7.329085   18.209466    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.149413    4.758970   18.960865    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971351    6.993266   18.955276    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:32:21  -139.833538  -1.88
iter:   2 03:33:38  -141.532812  -2.10  -2.12
iter:   3 03:34:55  -140.238627  -2.39  -2.05
iter:   4 03:36:11  -138.123674  -3.11  -2.10
iter:   5 03:37:27  -138.078378  -3.61  -2.75
iter:   6 03:38:45  -138.044938c -4.01  -2.80
iter:   7 03:40:02  -138.037026c -4.17  -3.00
iter:   8 03:41:19  -138.035268c -4.40  -3.13
iter:   9 03:42:37  -138.034982c -4.91  -3.24
iter:  10 03:43:54  -138.040035c -4.96  -3.30
iter:  11 03:45:11  -138.033814c -4.89  -3.21
iter:  12 03:46:28  -138.033116c -5.38  -3.57
iter:  13 03:47:46  -138.033320c -5.76  -3.64
iter:  14 03:49:03  -138.032960c -5.75  -3.75
iter:  15 03:50:21  -138.032836c -5.84  -3.89
iter:  16 03:51:39  -138.032842c -6.10  -4.02c
iter:  17 03:52:56  -138.032634c -6.45  -4.05c
iter:  18 03:54:13  -138.032562c -6.64  -4.01c
iter:  19 03:55:31  -138.032624c -6.91  -4.18c
iter:  20 03:56:48  -138.032502c -6.86  -4.23c
iter:  21 03:58:06  -138.032515c -7.10  -4.36c
iter:  22 03:59:23  -138.032552c -7.28  -4.48c
iter:  23 04:00:31  -138.032496c -7.35  -4.58c
iter:  24 04:01:32  -138.032553c -7.38  -4.46c
iter:  25 04:02:32  -138.032591c -7.69c -4.78c

Converged after 25 iterations.

Dipole moment: (-157.354823, 1.639579, 0.054226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.641991
Potential:      +36.495190
External:        +0.000000
XC:             +70.834987
Entropy (-ST):   -2.552018
Local:           -3.444768
--------------------------
Free energy:   -139.308599
Extrapolated:  -138.032591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39315    1.45838
  0   358     -0.38884    1.44117
  0   359     -0.37046    1.36429
  0   360     -0.33134    1.18407

  1   357     -0.33413    1.19754
  1   358     -0.31667    1.11237
  1   359     -0.29818    1.02040
  1   360     -0.28349    0.94701


Fermi level: -0.29410

No gap

Forces in eV/Ang:
  0 Au    0.03405   -0.02296    0.04678
  1 Pd    0.01966   -0.03655    0.06679
  2 Au    0.00742   -0.04719   -0.08473
  3 Au   -0.00457   -0.03123   -0.09627
  4 Pd   -0.03633    0.02664   -0.02350
  5 Pd   -0.01741    0.02189   -0.04836
  6 Pd    0.01702   -0.07508    0.13326
  7 Pd    0.03677   -0.07572    0.03239
  8 Pd   -0.01768    0.01809   -0.08533
  9 Pd   -0.06650    0.00340   -0.08166
 10 Pd   -0.01296    0.03076   -0.02511
 11 Pd   -0.04215    0.04656   -0.04680
 12 Au    0.05826   -0.06792    0.07598
 13 Pd    0.09511    0.00797    0.03714
 14 Pd   -0.01186    0.02728    0.06631
 15 Au   -0.02651   -0.01697    0.06640
 16 Pd   -0.01040    0.05159   -0.05413
 17 Pd    0.02859    0.01296   -0.14501
 18 Pd    0.06146   -0.06202    0.07979
 19 Pd    0.01037   -0.01847    0.06559
 20 Pd   -0.00947   -0.00397    0.01388
 21 Au    0.00088    0.04141    0.11158
 22 Pd    0.01034    0.02388   -0.04900
 23 Pd   -0.07550    0.01894   -0.01397
 24 Pd    0.05698   -0.00847    0.02858
 25 Pd    0.01320   -0.03289    0.05457
 26 Au   -0.02557    0.00354   -0.08434
 27 Pd    0.01176    0.06695   -0.01320
 28 Pd   -0.07585    0.04036   -0.05562
 29 Pd   -0.06903    0.07359   -0.02999
 30 Pd    0.07346    0.04254    0.04571
 31 Pd    0.05059   -0.04020    0.07993
 32 Au    0.02203    0.07370   -0.04193
 33 Pd   -0.02980   -0.00165   -0.00440
 34 Pd   -0.09160    0.03423   -0.03684
 35 Pd   -0.04701    0.03764   -0.02678
 36 Pd    0.04810   -0.06784    0.06826
 37 Pd    0.02125   -0.04389    0.08182
 38 Pd    0.02658    0.00123   -0.03841
 39 Au    0.00107    0.02105   -0.02581
 40 Au    0.03096   -0.02643   -0.08100
 41 Pd   -0.04322   -0.04752   -0.13092
 42 Pd    0.02602   -0.03303    0.08596
 43 Pd    0.04583   -0.01224    0.10329
 44 Pd   -0.03395   -0.02715    0.05637
 45 Pd    0.03386   -0.00328    0.04195
 46 Pd   -0.03261    0.03535   -0.03997
 47 Pd   -0.05901    0.03917   -0.07930

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Pd              
              Au    Pd      AAu                    
              Pd      Pd     Pd                    
        Pd             PPd            Pd           
                 Pd      Au     Pd                 
           Pd             Pd             Pd        
                   Pd      Au      Pd              
              Pd    PPd     Au     Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au                                      
                           Pd                      
                     Au                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Au     6.253814   -0.007630    9.991701    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067147    2.218618   10.087659    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.625952    4.024558   10.734963    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818462    1.817370   10.722094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281284    3.683049   11.584316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476712    1.467888   11.606772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958868    3.321119   12.467709    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149673    1.131110   12.457340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691469    2.916885   13.270043    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.938499    0.734592   13.260691    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365179    2.557989   14.091352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582764    0.374241   14.106053    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072247    2.214254   14.926487    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.240496   -0.006805   14.921968    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811269    1.841619   15.749893    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581052    4.043714   15.743844    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515030    1.435025   16.541993    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288626    3.642274   16.559309    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172293    1.083786   17.489470    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984693    3.265684   17.472733    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894609    0.727788   18.210325    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.659602    2.947559   18.319699    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588064    0.356035   18.907548    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375386    2.578013   18.919563    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873359    4.411664   10.095963    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660128    6.590390   10.094808    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.222285    8.391541   10.707320    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387057    6.214323   10.810069    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877886    8.052656   11.587635    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080316    5.846975   11.567925    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519742    7.708410   12.476533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755995    5.505651   12.484132    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.275546    7.320799   13.265272    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481567    5.113380   13.266349    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.006655    6.966457   14.079393    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159231    4.763056   14.083811    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662419    6.612177   14.910228    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886862    4.409767   14.894810    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.345395    6.242330   15.758070    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174722    8.442870   15.765389    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.106925    5.822507   16.548954    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.925065    8.053794   16.539488    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799531    5.513212   17.464598    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585440    7.678599   17.459251    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491710    5.147278   18.210647    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254520    7.328940   18.218599    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.138613    4.763081   18.945399    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962219    7.005516   18.932449    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:04:00  -138.463665  -2.21
iter:   2 04:05:06  -138.696109  -2.68  -2.44
iter:   3 04:06:20  -138.775673c -3.01  -2.40
iter:   4 04:07:39  -138.096345  -3.57  -2.33
iter:   5 04:08:56  -138.091630  -4.19  -3.05
iter:   6 04:10:14  -138.085962c -4.33  -3.11
iter:   7 04:11:33  -138.083799c -4.53  -3.23
iter:   8 04:12:51  -138.083520c -5.01  -3.36
iter:   9 04:14:09  -138.082326c -5.01  -3.45
iter:  10 04:15:26  -138.082494c -5.23  -3.62
iter:  11 04:16:43  -138.082035c -5.70  -3.80
iter:  12 04:18:01  -138.082827c -5.85  -3.78
iter:  13 04:19:11  -138.082045c -6.08  -3.78
iter:  14 04:20:15  -138.082031c -6.02  -3.94
iter:  15 04:21:21  -138.081955c -6.42  -4.18c
iter:  16 04:22:27  -138.081994c -6.59  -4.28c
iter:  17 04:23:34  -138.081850c -6.86  -4.34c
iter:  18 04:24:39  -138.082016c -7.03  -4.43c
iter:  19 04:25:45  -138.081886c -7.23  -4.32c
iter:  20 04:26:51  -138.081908c -7.37  -4.50c
iter:  21 04:27:57  -138.081917c -7.59c -4.68c

Converged after 21 iterations.

Dipole moment: (-156.789646, 1.665016, 0.051969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.530469
Potential:      +37.979776
External:        +0.000000
XC:             +71.174291
Entropy (-ST):   -2.536590
Local:           -3.437221
--------------------------
Free energy:   -139.350212
Extrapolated:  -138.081917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40295    1.45974
  0   358     -0.39490    1.42741
  0   359     -0.37866    1.35881
  0   360     -0.34334    1.19633

  1   357     -0.34314    1.19540
  1   358     -0.32568    1.11018
  1   359     -0.30682    1.01633
  1   360     -0.29162    0.94039


Fermi level: -0.30356

No gap

Forces in eV/Ang:
  0 Au    0.02499   -0.00308    0.03050
  1 Pd    0.02525   -0.02646    0.00128
  2 Au    0.00573   -0.01322   -0.03449
  3 Au   -0.02071   -0.01040   -0.04453
  4 Pd   -0.00225   -0.00251    0.02983
  5 Pd    0.01647   -0.00589   -0.02276
  6 Pd   -0.01216   -0.01715    0.07590
  7 Pd    0.00696   -0.01969    0.05273
  8 Pd   -0.01136    0.01310   -0.03403
  9 Pd   -0.05525    0.02621   -0.04877
 10 Pd    0.02699    0.00999   -0.04529
 11 Pd   -0.00521    0.00030   -0.05362
 12 Au    0.01414   -0.01623    0.04708
 13 Pd    0.03846    0.01371    0.05559
 14 Pd   -0.00590   -0.00353    0.02968
 15 Au    0.00745   -0.02750    0.02839
 16 Pd   -0.00881    0.01854   -0.04416
 17 Pd    0.01777    0.01649   -0.07680
 18 Pd    0.01181   -0.00569    0.00853
 19 Pd   -0.02490    0.02296    0.01306
 20 Pd    0.01859    0.01276    0.00155
 21 Au   -0.01254    0.00050    0.04522
 22 Pd   -0.01242    0.02460    0.00484
 23 Pd   -0.03037    0.01429    0.02386
 24 Pd    0.02480   -0.02596    0.00443
 25 Pd    0.01833   -0.01887    0.00250
 26 Au   -0.04130    0.03673   -0.05206
 27 Pd   -0.02484    0.02875   -0.00677
 28 Pd   -0.01733    0.00433    0.00029
 29 Pd   -0.00510    0.00664    0.03080
 30 Pd    0.02266    0.02389    0.05141
 31 Pd    0.00451    0.00872    0.05545
 32 Au   -0.00011    0.02051   -0.01981
 33 Pd   -0.01068    0.02584   -0.00841
 34 Pd   -0.03637   -0.00686   -0.05358
 35 Pd    0.00820   -0.00198   -0.05038
 36 Pd    0.01878   -0.01149    0.05604
 37 Pd   -0.00936   -0.03122    0.07662
 38 Pd    0.05285   -0.01040   -0.01373
 39 Au    0.02881   -0.03367   -0.00835
 40 Au   -0.00592    0.00708   -0.04307
 41 Pd   -0.02992   -0.01981   -0.08833
 42 Pd   -0.03400   -0.00406    0.03315
 43 Pd    0.00371    0.01343    0.01012
 44 Pd    0.00010   -0.02201    0.02458
 45 Pd    0.05703   -0.03159   -0.01029
 46 Pd   -0.00623    0.02192   -0.02162
 47 Pd   -0.03155   -0.00123   -0.02738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Pd              
              Au    Pd      AAu                    
              Pd      Pd     Pd                    
        Pd             PPd            Pd           
                 Pd      Au     Pd                 
           Pd             Pd             Pd        
                   Pd      Au      Pd              
              Pd    PPd     Au     Pd              
              Pd      Pd     Pd                    
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au                                      
                           Pd                      
                     Au                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Au     6.255927   -0.009465    9.996673    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070192    2.215976   10.097844    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630141    4.020471   10.720948    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818416    1.814190   10.704926    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279738    3.685405   11.582475    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477056    1.468123   11.599304    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956922    3.318897   12.481937    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149491    1.128338   12.465175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689640    2.917998   13.260944    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932514    0.737845   13.249402    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366796    2.559474   14.084100    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580563    0.376152   14.098118    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075067    2.211380   14.936731    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245152   -0.005284   14.931226    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812402    1.843370   15.758148    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580278    4.039755   15.752233    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515829    1.437018   16.533268    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292094    3.642476   16.545106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175045    1.080044   17.503301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983015    3.264790   17.485288    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896825    0.729196   18.212456    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655102    2.950645   18.339405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586643    0.358932   18.897140    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368590    2.581689   18.913564    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878439    4.409170   10.106704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662312    6.586462   10.105562    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.219418    8.393011   10.688355    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384437    6.218833   10.808033    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874037    8.053797   11.581229    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078010    5.848497   11.564555    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520870    7.714150   12.486325    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757327    5.505900   12.495838    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276362    7.326226   13.259952    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478452    5.114992   13.262887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001523    6.966963   14.070125    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157573    4.763966   14.075440    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665575    6.610521   14.919618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887495    4.405635   14.906142    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350700    6.242604   15.757942    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178051    8.438987   15.765912    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.109475    5.819992   16.538667    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.924609    8.048848   16.522107    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799059    5.512931   17.479632    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589324    7.678236   17.471364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491003    5.145003   18.216696    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260691    7.324556   18.220226    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.133022    4.766797   18.935653    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955344    7.010581   18.919414    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:29:32  -138.197212  -2.63
iter:   2 04:30:38  -138.264397  -3.24  -2.75
iter:   3 04:31:43  -138.309534c -3.54  -2.64
iter:   4 04:32:48  -138.102954c -4.06  -2.58
iter:   5 04:33:54  -138.100535c -4.65  -3.25
iter:   6 04:35:00  -138.099183c -4.71  -3.33
iter:   7 04:36:05  -138.098398c -5.01  -3.47
iter:   8 04:37:12  -138.098187c -5.39  -3.58
iter:   9 04:38:18  -138.098124c -5.48  -3.70
iter:  10 04:39:24  -138.097858c -5.70  -3.84
iter:  11 04:40:31  -138.097627c -5.91  -3.68
iter:  12 04:41:36  -138.097504c -6.33  -3.99
iter:  13 04:42:39  -138.097390c -6.51  -4.07c
iter:  14 04:43:39  -138.097431c -6.57  -4.17c
iter:  15 04:44:45  -138.097440c -6.68  -4.31c
iter:  16 04:45:51  -138.097324c -7.06  -4.48c
iter:  17 04:46:55  -138.097422c -7.23  -4.40c
iter:  18 04:48:00  -138.097389c -7.44c -4.53c

Converged after 18 iterations.

Dipole moment: (-156.770210, 1.710604, 0.050055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.417154
Potential:      +38.688823
External:        +0.000000
XC:             +71.328594
Entropy (-ST):   -2.530278
Local:           -3.432512
--------------------------
Free energy:   -139.362528
Extrapolated:  -138.097389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41046    1.46301
  0   358     -0.39952    1.41894
  0   359     -0.38542    1.35917
  0   360     -0.35148    1.20332

  1   357     -0.34970    1.19482
  1   358     -0.33278    1.11224
  1   359     -0.31258    1.01172
  1   360     -0.29760    0.93690


Fermi level: -0.31024

No gap

Forces in eV/Ang:
  0 Au    0.00354    0.00863    0.01838
  1 Pd    0.00741    0.00519   -0.01071
  2 Au    0.00026   -0.00334    0.00453
  3 Au   -0.00129   -0.00217    0.00185
  4 Pd    0.01219   -0.01281    0.02107
  5 Pd    0.00915   -0.00678   -0.01321
  6 Pd   -0.00264    0.00267    0.00960
  7 Pd    0.00208    0.01141    0.02888
  8 Pd   -0.00159    0.00743   -0.00567
  9 Pd   -0.02438    0.02426   -0.02243
 10 Pd    0.00781    0.00772   -0.03348
 11 Pd   -0.00604    0.00068   -0.03724
 12 Au    0.01161   -0.01775    0.02798
 13 Pd    0.01503   -0.00145    0.04753
 14 Pd    0.00042   -0.02223   -0.00291
 15 Au    0.01603   -0.00298   -0.00880
 16 Pd   -0.01379    0.00134   -0.01072
 17 Pd   -0.00543    0.01102   -0.00707
 18 Pd   -0.00702    0.01405   -0.01137
 19 Pd   -0.02799    0.03151    0.00660
 20 Pd    0.01422    0.01731   -0.00539
 21 Au   -0.01713   -0.00193    0.01001
 22 Pd   -0.01831    0.01209    0.00736
 23 Pd   -0.00192    0.00658    0.01543
 24 Pd    0.00274   -0.01836    0.00618
 25 Pd    0.00523   -0.01001   -0.00567
 26 Au   -0.01018    0.00504   -0.00883
 27 Pd   -0.01328   -0.00212    0.00329
 28 Pd   -0.00772   -0.00456    0.00523
 29 Pd    0.00862   -0.00006    0.01958
 30 Pd   -0.00176   -0.00032    0.02997
 31 Pd   -0.00143    0.00763    0.01884
 32 Au   -0.00835   -0.00697   -0.00993
 33 Pd   -0.00841    0.02248    0.00865
 34 Pd   -0.00245   -0.01068   -0.04571
 35 Pd    0.01232   -0.00329   -0.03541
 36 Pd    0.01593   -0.01009    0.03798
 37 Pd    0.00858   -0.01500    0.04395
 38 Pd    0.01898   -0.02595   -0.01552
 39 Au    0.02428   -0.00161   -0.01701
 40 Au   -0.00781   -0.00243   -0.01246
 41 Pd   -0.00227    0.01273   -0.02159
 42 Pd   -0.03528    0.00484    0.01231
 43 Pd   -0.01265    0.01266   -0.01879
 44 Pd   -0.00401   -0.00882    0.00181
 45 Pd    0.02739   -0.01521   -0.01864
 46 Pd    0.01259    0.00074   -0.00412
 47 Pd   -0.00027   -0.01514    0.00466

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.107    33.107   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.103   106.103   1.2% |
Hamiltonian:                                23.480     0.093   0.0% |
 Atomic:                                    11.147    10.182   0.1% |
  XC Correction:                             0.966     0.966   0.0% |
 Calculate atomic Hamiltonians:              8.129     8.129   0.1% |
 Communicate:                                0.072     0.072   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.996     3.996   0.0% |
LCAO initialization:                       100.580     0.319   0.0% |
 LCAO eigensolver:                           6.211     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.066     0.066   0.0% |
  Orbital Layouts:                           0.424     0.424   0.0% |
  Potential matrix:                          5.584     5.584   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              92.781    92.781   1.0% |
 Set positions (LCAO WFS):                   1.269     0.278   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.680     0.680   0.0% |
  ST tci:                                    0.246     0.246   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.717     0.717   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                8723.597   395.142   4.4% |-|
 Davidson:                                7234.108  1258.716  13.9% |-----|
  Apply H:                                 792.067   778.351   8.6% |--|
   HMM T:                                   13.716    13.716   0.2% |
  Subspace diag:                          1260.764     0.034   0.0% |
   calc_h_matrix:                          972.602   194.703   2.2% ||
    Apply H:                               777.899   763.272   8.5% |--|
     HMM T:                                 14.627    14.627   0.2% |
   diagonalize:                             23.478    23.478   0.3% |
   rotate_psi:                             264.651   264.651   2.9% ||
  calc. matrices:                         2724.710  1178.869  13.1% |----|
   Apply H:                               1545.841  1518.906  16.8% |------|
    HMM T:                                  26.935    26.935   0.3% |
  diagonalize:                             713.564   713.564   7.9% |--|
  rotate_psi:                              484.287   484.287   5.4% |-|
 Density:                                  709.161     0.007   0.0% |
  Atomic density matrices:                   1.416     1.416   0.0% |
  Mix:                                     264.137   264.137   2.9% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          443.485   443.479   4.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              362.627     1.900   0.0% |
  Atomic:                                   49.871    24.885   0.3% |
   XC Correction:                           24.986    24.986   0.3% |
  Calculate atomic Hamiltonians:           211.554   211.554   2.3% ||
  Communicate:                               0.779     0.779   0.0% |
  Poisson:                                   0.978     0.978   0.0% |
  XC 3D grid:                               97.546    97.546   1.1% |
 Orthonormalize:                            22.559     0.002   0.0% |
  calc_s_matrix:                             3.919     3.919   0.0% |
  inverse-cholesky:                          0.311     0.311   0.0% |
  projections:                              12.880    12.880   0.1% |
  rotate_psi_s:                              5.447     5.447   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.137    37.137   0.4% |
-------------------------------------------------------------------
Total:                                              9024.750 100.0%

Memory usage: 1.34 GiB
Date: Fri Mar 24 04:48:19 2023
